US8901315, 382

ID: ALA3650328

PubChem CID: 57697972

Max Phase: Preclinical

Molecular Formula: C25H31N5O3S

Molecular Weight: 481.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(C(=O)N[C@H]4CC[C@H](O)CC4)nc3)cc12

Standard InChI:  InChI=1S/C25H31N5O3S/c1-15-20-13-22(34-25(20)30(29-15)18-5-3-2-4-6-18)24(33)28-17-9-12-21(26-14-17)23(32)27-16-7-10-19(31)11-8-16/h9,12-14,16,18-19,31H,2-8,10-11H2,1H3,(H,27,32)(H,28,33)/t16-,19-

Standard InChI Key:  PXOSBNHUMABJOZ-RUCARUNLSA-N

Molfile:  

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 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3650328

   1-cyclohexyl-N-[6-[(4-hydroxycyclohexyl)carbamoyl]pyridin-3-yl]-3-methylthieno[2,3-c]pyrazole-5-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 481.62

Molecular Weight (Monoisotopic): 481.2148

AlogP: 4.59

#Rotatable Bonds: 5

Polar Surface Area: 109.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.69

CX Basic pKa: 1.83

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.70

References

1.  (2014)  Thienopyrazole derivative having PDE7 inhibitory activity, 

Source

Source(1):

• BindingDB Database